Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Base Information

• Chemical Name: Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
• CAS No.: 114873-52-8
• Molecular Formula: C20H38N4O6
• Molecular Weight: 430.545
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50447880
• Nikkaji Number: J772.907C
• Wikidata: Q72515141
• Mol file: 114873-52-8.mol

Synonyms:114873-52-8;Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;1,4,7-TRIS(ETHOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE;ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-triethyl ester;SCHEMBL8484657;DTXSID50447880;MFCD09263320;BS-49641;CS-0196518;FT-0767301;E77877;1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid triethyl ester;N,N',N"-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane;Triethyl2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Chemical Property of Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.466
• Boiling Point: 514.8 °C at 760 mmHg
• PKA: 9.59±0.20(Predicted)
• Flash Point: 265.1 °C
• PSA: 100.65000
• Density: 1.064 g/cm³
• LogP: -0.67260
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 430.27913494
• Heavy Atom Count: 30
• Complexity: 486

Purity/Quality:

99%, ^*data from raw suppliers

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC

Technology Process of Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

There total 3 articles about Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 79.0%

ethyl bromoacetate (105-36-2) + 1,4,7,10-tetraazacyclododecan (294-90-6) → 1,4,7-tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (114873-52-8) + 1-[1-(ethoxycarbonyl)methyl]-1,4,7,10-tetraazacyclododecane (468743-81-9)

Guidance literature:

With potassium carbonate; In acetonitrile; at 55 - 60 ℃; for 4h; Further Variations:; Reaction partners; Solvents; Product distribution;

DOI:10.1016/S0040-4039(02)00497-5

Reference yield: 74.0%

ethyl bromoacetate (105-36-2) + 1,4,7,10-tetraazacyclododecan (294-90-6) → 1,4,7-tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (114873-52-8)

Guidance literature:

With sodium hydrogencarbonate; In acetonitrile; at -10 - 20 ℃; for 48h;

DOI:10.1021/jacs.5b06220

Reference yield: 72.0%

ethyl bromoacetate (105-36-2) + 1,4,7,10-tetraazacyclododecan (294-90-6) → 1,4,7-tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (114873-52-8) + tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate (137076-50-7)

Guidance literature:

In dichloromethane; Ambient temperature;

DOI:10.1016/0040-4039(96)01727-3

upstream raw materials:

ethyl bromoacetate

1,4,7,10-tetraazacyclododecan

Downstream raw materials:

1-[3-(N-[2-(4-Methoxyphenyl)-ethyl]-mesylamino)-2-hydroxypropyl]-4,7,10-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

1-{3-[N-(2-Benzyloxy-ethyl)-mesylamino]-2-hydroxypropyl}-4,7,10-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

1-[3-(N-Benzyl-mesylamino)-2-hydroxypropyl]-4,7,10-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

1-[3-(N-2-Phenylethyl-mesylamino)-2-hydroxypropyl]-4,7,10-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane